Publications
Journal Article (5)
1.
Journal Article
5 (1), 80 (2019)
Ab initio vibrational free energies including anharmonicity for multicomponent alloys. npj Computational Materials 2.
Journal Article
100 (10), 104110 (2019)
Ab initio based method to study structural phase transitions in dynamically unstable crystals, with new insights on the β to ω transformation in titanium. Physical Review B 3.
Journal Article
166, pp. 134 - 138 (2019)
Basal slip in laves phases: The synchroshear dislocation. Scripta Materialia 4.
Journal Article
146, pp. 468 - 475 (2019)
Phase stabilities and vibrational analysis of hydrogenated diamondized bilayer graphenes: A first principles investigation. Carbon 5.
Journal Article
50 (3), pp. 1142 - 1145 (2019)
Fatigue Resistance of Laminated and Non-laminated TRIP-maraging Steels: Crack Roughness vs Tensile Strength. Metallurgical and Materials Transactions A Talk (10)
6.
Talk
Construction and exploitation of large ab initio data spaces to design materials with superior mechanical properties. MRS-J: Materials Research Meeting 2019, Yokohama, Japan (2019)
7.
Talk
Ab initio descriptors to design materials with superior mechanical properties. Materials Day, ETH Zürich, Zürich, Switzerland (2019)
8.
Talk
Ab initio description of coupling phenomena between magnetic and structural degrees of freedom. EASTMAG2019 – VII Euro-Asian Symposium “Trends in Magnetism”, Jekaterinburg, Russia (2019)
9.
Talk
Phase stability and mechanical properties of high entropy and chemically complex alloys. MS&T Annual Meeting, Portland, OR, USA (2019)
10.
Talk
Ab initio input for multiphysics models: Accuracy, performance and challenges. ISAM4: The fourth International Symposium on Atomistic and Multiscale Modeling of Mechanics and Multiphysics, Erlangen, Germany (2019)
11.
Talk
Computing and modelling solute-grain boundary interaction. Canadian Materials Science Conference, Vancouver, Canada (2019)
12.
Talk
Ab initio design strategies for NiMn-based FSMA. 6th Int. Conf. of Ferromagnetic Shape-Memory Alloys CFSMA, Prague, Czech Republic (2019)
13.
Talk
Exploiting large ab initio data spaces to design materials with superior mechanical propertiess. 2019 BIOVIA User Conference, Düsseldorf, Germany (2019)
14.
Talk
Exploiting large ab initio data spaces to design materials. Openning of Christian Doppler Laboratory for nanoscale phase transformations, Linz, Austria (2019)
15.
Talk
Exploration of large ab initio data spaces to design materials with superior mechanical properties. Physics and Theoretical Division Colloquium, Los Alamos, NM, USA (2019)
Thesis - PhD (1)
16.
Thesis - PhD
Ab initio study of strongly anharmonic and dynamically unstable systems. Dissertation, Ruhr-Universität Bochum (2019)